3-benzyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 824573
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(C(=O)O)(Cc3ccccc3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCC(C1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-24-15-19(18-10-5-6-11-20(18)24)21(26)25-13-7-12-23(16-25,22(27)28)14-17-8-3-2-4-9-17/h2-6,8-11,15H,7,12-14,16H2,1H3,(H,27,28)
• InChIKey: PLACYLBQSMIBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-(1-methylindole-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-[(1-methyl-1H-indol-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4388413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8612208
• LogD (pH = 7.4): 1.0993204
• Log P: 3.9570813
• 摩尔折射率: 108.3379 cm^3
• 极化性: 42.401733 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.48
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4